ethyl 3-[[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]carbamoylamino]butanoate

C23H38N4O4 — CID 58918485

IUPACethyl 3-[[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]carbamoylamino]butanoate
SMILESCCCCC(CC)CNC(=O)Nc1cc(NC(=O)NC(C)CC(=O)OCC)ccc1C
InChIInChI=1S/C23H38N4O4/c1-6-9-10-18(7-2)15-24-22(29)27-20-14-19(12-11-16(20)4)26-23(30)25-17(5)13-21(28)31-8-3/h11-12,14,17-18H,6-10,13,15H2,1-5H3,(H2,24,27,29)(H2,25,26,30)
InChIKeyXJKDOZCLQFOPQX-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.80
Rot. Bonds12

About ethyl 3-[[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]carbamoylamino]butanoate

ethyl 3-[[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]carbamoylamino]butanoate (PubChem CID 58918485) has the molecular formula C23H38N4O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is ethyl 3-[[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]carbamoylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-[[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]carbamoylamino]butanoate
PubChem CID58918485
Molecular FormulaC23H38N4O4
Molecular Weight434.58 g/mol
Exact Mass434.29
IUPAC Nameethyl 3-[[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]carbamoylamino]butanoate
SMILESCCCCC(CC)CNC(=O)Nc1cc(NC(=O)NC(C)CC(=O)OCC)ccc1C
InChIInChI=1S/C23H38N4O4/c1-6-9-10-18(7-2)15-24-22(29)27-20-14-19(12-11-16(20)4)26-23(30)25-17(5)13-21(28)31-8-3/h11-12,14,17-18H,6-10,13,15H2,1-5H3,(H2,24,27,29)(H2,25,26,30)
InChIKeyXJKDOZCLQFOPQX-UHFFFAOYSA-N
XLogP4.80
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea
CID 101499424
1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea
CID 102416260
[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl] cyanate
CID 154593824
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
1-(2,3-dimethylphenyl)-3-(2-ethylhexyl)urea
CID 129089188
methyl 2-amino-N-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]-2-methyliminoethanimidate
CID 155029541
1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea
CID 89220522
N'-(3-chloro-4-methylphenyl)-N-[(2S)-2-ethylhexyl]oxamide
CID 2291750
1-(2,5-dimethoxyphenyl)-3-(2-ethylhexyl)urea
CID 75864935
1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea
CID 58918481
1-[2-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-[2-methyl-5-[2-[methyl-bis(trimethylsilyloxy)silyl]propylcarbamoylamino]phenyl]urea
CID 59012749
2-ethylhexyl N-[3-[2-(dimethylamino)ethoxycarbonylamino]-4-methylphenyl]carbamate
CID 6437504

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]carbamoylamino]butanoate?
The IUPAC name of ethyl 3-[[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]carbamoylamino]butanoate (CID 58918485) is ethyl 3-[[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]carbamoylamino]butanoate.
What is the SMILES notation for ethyl 3-[[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]carbamoylamino]butanoate?
The canonical SMILES for ethyl 3-[[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]carbamoylamino]butanoate is CCCCC(CC)CNC(=O)Nc1cc(NC(=O)NC(C)CC(=O)OCC)ccc1C.
What is the InChIKey of ethyl 3-[[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]carbamoylamino]butanoate?
The InChIKey is XJKDOZCLQFOPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O4/c1-6-9-10-18(7-2)15-24-22(29)27-20-14-19(12-11-16(20)4)26-23(30)25-17(5)13-21(28)31-8-3/h11-12,14,17-18H,6-10,13,15H2,1-5H3,(H2,24,27,29)(H2,25,26,30).
What are the key properties of ethyl 3-[[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]carbamoylamino]butanoate?
ethyl 3-[[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]carbamoylamino]butanoate has a molecular weight of 434.58 g/mol, XLogP of 4.80, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]carbamoylamino]butanoate is sourced from PubChem (CID 58918485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).